LAMMPS (15 Jun 2020)
  using 1 OpenMP thread(s) per MPI task
## This script first uses fix qtb to equilibrate alpha quartz structure to an initial state with quantum nuclear correction and then simulate shock induced phase transition through the quantum thermal bath multi-scale shock technique
variable                x_rep equal 2   #plot is made with x_rep = 8                                            #x-direction replication number
variable                y_rep equal 1   #plot is made with y_rep = 5                                            #y-direction replication number
variable                z_rep equal 4   #plot is made with z_rep = 15                                           #z-direction replication number
variable                cut_off equal 10.0                                                                      #Cut-off distance for the Buckingham term (Angstrom in metal units)
variable                pressure equal 1.03125                                                                  #Initial state pressure (bar in metal units)
variable                temperature equal 300.0                                                                 #Initial state quantum temperature (K in metal units)
variable                delta_t equal 1.0e-3                                                                    #MD timestep length (ps in metal units)
variable                damp_qtb equal 1                                                                        #1/gamma where gamma is the friction coefficient in quantum thermal bath (ps in metal units)
variable                v_msst equal 78.0                                                                       #Shock velocity (Angstrom/ps in metal units)
variable                q_msst equal 40.0                                                                       #Box mass-like parameter in the MSST (mass^2/length^4, where mass=grams/mole and length=Angstrom in metal units)
variable                tscale_msst equal 0.05                                                                  #Temperature reduction parameter in the MSST (unitless)
variable                eta_qbmsst equal 1.0                                                                    #Coupling constant between the shock and the quantum thermal bath (unitless constant)


## This part uses fix qtb to prepare alpha-quartz with quantum nuclear correction of the initial state
include                 alpha_quartz_qtb.mod
## This script first constructs an alpha quartz structure of a given size. It then uses fix qtb to equilibrate the computational cell to the specified temperature and pressure.


## This part defines units, alpha-quartz crystal, and atomic information
#General
units                   metal
dimension               3
boundary                p p p
atom_style              charge

#Lattice
lattice                 custom 1.0                         a1      4.916000 0.000000 0.000000                         a2      -2.45800 4.257381 0.000000                         a3      0.000000 0.000000 5.405400                                                 basis   0.469700 0.000000 0.000000                         basis   0.000000 0.469700 0.666667                         basis   0.530300 0.530300 0.333333                                                 basis   0.413500 0.266900 0.119100                         basis   0.266900 0.413500 0.547567                         basis   0.733100 0.146600 0.785767                         basis   0.586500 0.853400 0.214233                         basis   0.853400 0.586500 0.452433                         basis   0.146600 0.733100 0.880900                                                      #American Mineralogist 65 920 1980 (Space Group 154)
Lattice spacing in x,y,z = 7.374 4.25738 5.4054

#Computational Cell
region                  orthorhombic_unit_cell block 0 4.916000 0 8.514762 0 5.405400 units box
create_box              2 orthorhombic_unit_cell
Created orthogonal box = (0.0 0.0 0.0) to (4.916 8.514762 5.4054)
  1 by 2 by 2 MPI processor grid
create_atoms            1 box                         basis   1 1                         basis   2 1                         basis   3 1                         basis   4 2                         basis   5 2                         basis   6 2                         basis   7 2                         basis   8 2                         basis   9 2
Created 18 atoms
  create_atoms CPU = 0.000 seconds
replicate               ${x_rep} ${y_rep} ${z_rep}
replicate               2 ${y_rep} ${z_rep}
replicate               2 1 ${z_rep}
replicate               2 1 4
  orthogonal box = (0.0 0.0 0.0) to (9.832 8.514762 21.6216)
  1 by 1 by 4 MPI processor grid
  144 atoms
  replicate CPU = 0.000225782 secs

#Atomic Information
mass                    1 28.085500
mass                    2 15.999400
set                     type 1 charge +2.4
  48 settings made for charge
set                     type 2 charge -1.2
  96 settings made for charge


## This part implements the BKS pair potential with a cut-off distance for the Buckingham term. Long range Coulomb interactions are evaluated with the pppm method.
include                 alpha_quartz_potential.mod
#This script implements the BKS pair potential for various silicon dioxide compounds. Inner part is fixed with a harmonic potential. Long range Coulomb interactions are evaluated with the pppm method.

#Pair Potentials
pair_style              hybrid/overlay buck/coul/long ${cut_off} table linear 39901
pair_style              hybrid/overlay buck/coul/long 10 table linear 39901
pair_coeff              1 1 buck/coul/long 0.0 1.0 0.0                                                          #No interactions between Si atoms
pair_coeff              1 2 buck/coul/long 18003.757200 0.205205 133.538100
pair_coeff              2 2 buck/coul/long 1388.773000  0.362319 175.000000                                     #BKS interaction in PRL 64 1955 (1990)
pair_modify             shift yes
pair_coeff              1 2 table potential_SiO2.TPF Si-O ${cut_off}
pair_coeff              1 2 table potential_SiO2.TPF Si-O 10
pair_coeff              2 2 table potential_SiO2.TPF O-O ${cut_off}                                             #See the potential file for more information
pair_coeff              2 2 table potential_SiO2.TPF O-O 10                                             
WARNING: 1 of 39901 force values in table are inconsistent with -dE/dr.
  Should only be flagged at inflection points (src/pair_table.cpp:471)
kspace_style            pppm 1.0e-4

#Neighbor style
neighbor                2.0 bin
neigh_modify            check yes every 1 delay 0 page 100000 one 2000


## This part equilibrates your crystal to a pressure of ${pressure}(unit pressure) and a temperature of ${temperature}(unit temperatureture) with quantum nuclear effects
variable                p_damp equal ${delta_t}*1000                                                            #Recommended pressure damping parameter in fix nph
variable                p_damp equal 0.001*1000                                                            
fix                     scapegoat_qtb all nph iso ${pressure} ${pressure} ${p_damp} ptemp ${temperature}                                #NPH does the time integration
fix                     scapegoat_qtb all nph iso 1.03125 ${pressure} ${p_damp} ptemp ${temperature}                                
fix                     scapegoat_qtb all nph iso 1.03125 1.03125 ${p_damp} ptemp ${temperature}                                
fix                     scapegoat_qtb all nph iso 1.03125 1.03125 1 ptemp ${temperature}                                
fix                     scapegoat_qtb all nph iso 1.03125 1.03125 1 ptemp 300                                
fix                     quartz_qtb all qtb temp ${temperature} damp ${damp_qtb} seed 35082 f_max 120.00 N_f 100 #Change f_max (THz) if your Debye frequency is higher
fix                     quartz_qtb all qtb temp 300 damp ${damp_qtb} seed 35082 f_max 120.00 N_f 100 
fix                     quartz_qtb all qtb temp 300 damp 1 seed 35082 f_max 120.00 N_f 100 
thermo_style            custom step temp press etotal vol lx ly lz pxx pyy pzz pxy pyz pxz
thermo                  200
run                     2000                                                                                    # 2 ps
PPPM initialization ...
  using 12-bit tables for long-range coulomb (src/kspace.cpp:332)
  G vector (1/distance) = 0.301598
  grid = 9 8 15
  stencil order = 5
  estimated absolute RMS force accuracy = 0.00117056
  estimated relative force accuracy = 8.12908e-05
  using double precision FFTW3
  3d grid and FFT values/proc = 2400 288
Neighbor list info ...
  update every 1 steps, delay 0 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 12
  ghost atom cutoff = 12
  binsize = 6, bins = 2 2 4
  2 neighbor lists, perpetual/occasional/extra = 2 0 0
  (1) pair buck/coul/long, perpetual
      attributes: half, newton on
      pair build: half/bin/atomonly/newton
      stencil: half/bin/3d/newton
      bin: standard
  (2) pair table, perpetual, skip from (1)
      attributes: half, newton on
      pair build: skip
      stencil: none
      bin: none
Per MPI rank memory allocation (min/avg/max) = 79.7 | 79.7 | 79.7 Mbytes
Step Temp Press TotEng Volume Lx Ly Lz Pxx Pyy Pzz Pxy Pyz Pxz 
       0            0   -34026.791   -2793.6042    1810.0985        9.832     8.514762      21.6216   -37470.578   -37470.432   -27139.363 1.0530512e-10   0.94245783 4.0087238e-10 
     200    153.57631    45538.205   -2790.8177    1873.0866    9.9447472     8.612404    21.869543    41721.016    44095.248    50798.351   -3961.4596     1223.325     2871.656 
     400    234.74785   -34404.175   -2789.0189    1850.2127       9.9041    8.5772024    21.780156   -28329.333   -39376.313    -35506.88   -1154.5043   -5411.1071    2246.6749 
     600    265.24833   -20905.145   -2786.2727    1874.9981     9.948129    8.6153326     21.87698   -22753.886   -21091.083   -18870.468   -4645.5548    2968.2945    1415.0311 
     800    297.79035     32990.58   -2784.8247    1853.6946     9.910309    8.5825796     21.79381    30061.364     35359.18    33551.195   -3092.2971      1525.52   -6461.0249 
    1000    367.71884   -27539.239   -2783.0102    1864.7161    9.9299114    8.5995557    21.836917   -20273.387   -38720.429   -23623.901    7639.0334   -866.35665    543.52723 
    1200    399.77109    3807.7814    -2781.511    1893.4978    9.9807399    8.6435745    21.948695    1625.8226    7441.2236     2356.298   -4057.1674    3814.9305    1528.4567 
    1400    466.57962    -4148.235   -2780.1546    1851.5925    9.9065614    8.5793341    21.785568    -10883.19     1816.768   -3378.2828    896.25296    -7208.541   -42.253127 
    1600    497.86539     14505.31   -2778.9409    1882.2616    9.9609584    8.6264432    21.905193    8268.1103    20614.738    14633.082   -2690.5669    6807.3187    11995.878 
    1800    557.31182   -108.04462   -2778.1875     1875.514    9.9490413    8.6161228    21.878986    948.68308   -1929.7575    656.94053   -1628.2172   -6594.5909   -4423.4368 
    2000    480.39449   -8852.2243   -2778.4963    1862.9552    9.9267847     8.596848    21.830042   -18274.307    3038.8369   -11321.203   -5002.1016    12023.282    6845.2769 
Loop time of 1.42181 on 4 procs for 2000 steps with 144 atoms

Performance: 121.535 ns/day, 0.197 hours/ns, 1406.656 timesteps/s
87.5% CPU use with 4 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.72578    | 0.80093    | 0.87518    |   6.1 | 56.33
Kspace  | 0.33737    | 0.41245    | 0.48642    |   8.4 | 29.01
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.066098   | 0.071334   | 0.076039   |   1.6 |  5.02
Output  | 0.00021172 | 0.00039291 | 0.00093484 |   0.0 |  0.03
Modify  | 0.090105   | 0.1077     | 0.11384    |   3.1 |  7.58
Other   |            | 0.029      |            |       |  2.04

Nlocal:    36 ave 36 max 36 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Nghost:    2614 ave 2614 max 2614 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Neighs:    10488 ave 11326 max 9404 min
Histogram: 1 0 0 0 0 0 2 0 0 1

Total # of neighbors = 41952
Ave neighs/atom = 291.333
Neighbor list builds = 0
Dangerous builds = 0
unfix                   quartz_qtb
unfix                   scapegoat_qtb


## This part demonstrates how to retart fix qbmsst during any stage of the shock simulation.
## PPPM may break down when compression ratio becomes extremely large. One can always use this restart technique to resume the shock simulation.
#Compression restart 1
reset_timestep          0
#Beta is the number of time steps between each update of the quantum bath temperature. Setting a larger beta can reduce thermal flactuations.
fix                     shock all qbmsst z ${v_msst} q ${q_msst} tscale ${tscale_msst} damp ${damp_qtb} f_max 120 N_f 100 seed 35082 eta ${eta_qbmsst} beta 5 T_init ${temperature}
fix                     shock all qbmsst z 78 q ${q_msst} tscale ${tscale_msst} damp ${damp_qtb} f_max 120 N_f 100 seed 35082 eta ${eta_qbmsst} beta 5 T_init ${temperature}
fix                     shock all qbmsst z 78 q 40 tscale ${tscale_msst} damp ${damp_qtb} f_max 120 N_f 100 seed 35082 eta ${eta_qbmsst} beta 5 T_init ${temperature}
fix                     shock all qbmsst z 78 q 40 tscale 0.05 damp ${damp_qtb} f_max 120 N_f 100 seed 35082 eta ${eta_qbmsst} beta 5 T_init ${temperature}
fix                     shock all qbmsst z 78 q 40 tscale 0.05 damp 1 f_max 120 N_f 100 seed 35082 eta ${eta_qbmsst} beta 5 T_init ${temperature}
fix                     shock all qbmsst z 78 q 40 tscale 0.05 damp 1 f_max 120 N_f 100 seed 35082 eta 1 beta 5 T_init ${temperature}
fix                     shock all qbmsst z 78 q 40 tscale 0.05 damp 1 f_max 120 N_f 100 seed 35082 eta 1 beta 5 T_init 300
QBMSST parameters:
  Shock in z direction
  Cell mass-like parameter qmass (units of mass^2/length^4) =  4.00000e+01
  Shock velocity =  7.80000e+01
  Artificial viscosity (units of mass/length/time) =  0.00000e+00
  Initial pressure calculated on first step
  Initial volume calculated on first step
  Initial energy calculated on first step
fix_modify              shock energy yes
variable                dhug equal f_shock[1]
variable                dray equal f_shock[2]
variable                lgr_vel equal f_shock[3]
variable                lgr_pos equal f_shock[4]
variable                T_qm equal f_shock[5]                                                                   #Temperature with quantum nuclear correction
thermo_style            custom step v_T_qm press etotal vol lx ly lz pzz v_dhug v_dray v_lgr_vel v_lgr_pos
thermo                  200
timestep                ${delta_t}
timestep                0.001
run                     1000
PPPM initialization ...
  using 12-bit tables for long-range coulomb (src/kspace.cpp:332)
  G vector (1/distance) = 0.30088
  grid = 9 8 15
  stencil order = 5
  estimated absolute RMS force accuracy = 0.00120534
  estimated relative force accuracy = 8.37062e-05
  using double precision FFTW3
  3d grid and FFT values/proc = 2400 288
Neighbor list info ...
  update every 1 steps, delay 0 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 12
  ghost atom cutoff = 12
  binsize = 6, bins = 2 2 4
  2 neighbor lists, perpetual/occasional/extra = 2 0 0
  (1) pair buck/coul/long, perpetual
      attributes: half, newton on
      pair build: half/bin/atomonly/newton
      stencil: half/bin/3d/newton
      bin: standard
  (2) pair table, perpetual, skip from (1)
      attributes: half, newton on
      pair build: skip
      stencil: none
      bin: none
Fix QBMSST v0 =  1.86296e+03
Fix QBMSST p0 = -1.13219e+04
Fix QBMSST e0 = to be -2.77850e+03
Fix QBMSST initial strain rate of -4.21890e-01 established by reducing temperature by factor of  5.00000e-02
Per MPI rank memory allocation (min/avg/max) = 79.7 | 79.7 | 79.7 Mbytes
Step v_T_qm Press TotEng Volume Lx Ly Lz Pzz v_dhug v_dray v_lgr_vel v_lgr_pos 
       0          300    -9106.318   -2778.4963    1862.9552    9.9267847     8.596848    21.830042   -11562.002    12.009862    -240.0699            0            0 
     200    296.47213    25984.111   -2777.5178    1770.2164    9.9267847     8.596848    20.743332    64970.204   -25.305765   -1564.7673    3.8828772    -15.16768 
     400    291.06707    69977.517   -2777.6325     1684.893    9.9267847     8.596848    19.743515    144833.82   -12.184734     6667.384    7.4552796   -29.607028 
     600    287.21118    39706.699   -2778.0322    1716.9533    9.9267847     8.596848    20.119196    87971.152   -38.593844   -23279.741    6.1129484   -43.751298 
     800    284.33611    18833.281   -2778.1637    1792.7576    9.9267847     8.596848    21.007468    43725.433   -8.1267799   -3885.5802    2.9391022   -58.454556 
    1000    281.98328   -6030.6935   -2778.3314    1881.8369    9.9267847     8.596848    22.051297   -14118.602    1.3183874    13055.078  -0.79055793   -73.780965 
Loop time of 1.25215 on 4 procs for 1000 steps with 144 atoms

Performance: 69.001 ns/day, 0.348 hours/ns, 798.628 timesteps/s
90.6% CPU use with 4 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.67979    | 0.73665    | 0.8091     |   5.4 | 58.83
Kspace  | 0.18687    | 0.25893    | 0.31544    |   9.1 | 20.68
Neigh   | 0.0011306  | 0.0012404  | 0.0013735  |   0.3 |  0.10
Comm    | 0.040339   | 0.041345   | 0.042296   |   0.4 |  3.30
Output  | 0.00020051 | 0.00035506 | 0.00081801 |   0.0 |  0.03
Modify  | 0.19595    | 0.2007     | 0.20253    |   0.6 | 16.03
Other   |            | 0.01292    |            |       |  1.03

Nlocal:    36 ave 38 max 34 min
Histogram: 1 0 1 0 0 0 0 1 0 1
Nghost:    2527.75 ave 2547 max 2518 min
Histogram: 2 0 0 1 0 0 0 0 0 1
Neighs:    10194.8 ave 11177 max 9437 min
Histogram: 2 0 0 0 0 0 1 0 0 1

Total # of neighbors = 40779
Ave neighs/atom = 283.188
Neighbor list builds = 6
Dangerous builds = 0
write_restart           restart.1000
PPPM initialization ...
  using 12-bit tables for long-range coulomb (src/kspace.cpp:332)
  G vector (1/distance) = 0.302953
  grid = 9 8 16
  stencil order = 5
  estimated absolute RMS force accuracy = 0.00105569
  estimated relative force accuracy = 7.33134e-05
  using double precision FFTW3
  3d grid and FFT values/proc = 2640 288
Neighbor list info ...
  update every 1 steps, delay 0 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 12
  ghost atom cutoff = 12
  binsize = 6, bins = 2 2 4
  2 neighbor lists, perpetual/occasional/extra = 2 0 0
  (1) pair buck/coul/long, perpetual
      attributes: half, newton on
      pair build: half/bin/atomonly/newton
      stencil: half/bin/3d/newton
      bin: standard
  (2) pair table, perpetual, skip from (1)
      attributes: half, newton on
      pair build: skip
      stencil: none
      bin: none

#Compression restart 2
#Read restart file and load potential again
clear
  using 1 OpenMP thread(s) per MPI task
read_restart            restart.1000
  restoring atom style charge from restart
  orthogonal box = (-0.04739235907204603 -0.041042988010289584 -0.21484841641189512) to (9.879392359072014 8.555804988010294 21.83644841641206)
  1 by 1 by 4 MPI processor grid
  restoring pair style hybrid/overlay from restart
  144 atoms
  read_restart CPU = 0.000472307 secs
include                 alpha_quartz_potential.mod
#This script implements the BKS pair potential for various silicon dioxide compounds. Inner part is fixed with a harmonic potential. Long range Coulomb interactions are evaluated with the pppm method.

#Pair Potentials
pair_style              hybrid/overlay buck/coul/long ${cut_off} table linear 39901
pair_style              hybrid/overlay buck/coul/long 10 table linear 39901
pair_coeff              1 1 buck/coul/long 0.0 1.0 0.0                                                          #No interactions between Si atoms
pair_coeff              1 2 buck/coul/long 18003.757200 0.205205 133.538100
pair_coeff              2 2 buck/coul/long 1388.773000  0.362319 175.000000                                     #BKS interaction in PRL 64 1955 (1990)
pair_modify             shift yes
pair_coeff              1 2 table potential_SiO2.TPF Si-O ${cut_off}
pair_coeff              1 2 table potential_SiO2.TPF Si-O 10
pair_coeff              2 2 table potential_SiO2.TPF O-O ${cut_off}                                             #See the potential file for more information
pair_coeff              2 2 table potential_SiO2.TPF O-O 10                                             
WARNING: 1 of 39901 force values in table are inconsistent with -dE/dr.
  Should only be flagged at inflection points (src/pair_table.cpp:471)
kspace_style            pppm 1.0e-4

#Neighbor style
neighbor                2.0 bin
neigh_modify            check yes every 1 delay 0 page 100000 one 2000
#Use the same fix id and add no tscale if the system is already compressed
fix                     shock all qbmsst z ${v_msst} q ${q_msst} tscale 0.0 damp ${damp_qtb} f_max 120 N_f 100 seed 35082 eta ${eta_qbmsst} beta 5 T_init ${temperature}
fix                     shock all qbmsst z 78 q ${q_msst} tscale 0.0 damp ${damp_qtb} f_max 120 N_f 100 seed 35082 eta ${eta_qbmsst} beta 5 T_init ${temperature}
fix                     shock all qbmsst z 78 q 40 tscale 0.0 damp ${damp_qtb} f_max 120 N_f 100 seed 35082 eta ${eta_qbmsst} beta 5 T_init ${temperature}
fix                     shock all qbmsst z 78 q 40 tscale 0.0 damp 1 f_max 120 N_f 100 seed 35082 eta ${eta_qbmsst} beta 5 T_init ${temperature}
fix                     shock all qbmsst z 78 q 40 tscale 0.0 damp 1 f_max 120 N_f 100 seed 35082 eta 1 beta 5 T_init ${temperature}
fix                     shock all qbmsst z 78 q 40 tscale 0.0 damp 1 f_max 120 N_f 100 seed 35082 eta 1 beta 5 T_init 300
QBMSST parameters:
  Shock in z direction
  Cell mass-like parameter qmass (units of mass^2/length^4) =  4.00000e+01
  Shock velocity =  7.80000e+01
  Artificial viscosity (units of mass/length/time) =  0.00000e+00
  Initial pressure calculated on first step
  Initial volume calculated on first step
  Initial energy calculated on first step
Resetting global fix info from restart file:
  fix style: qbmsst, fix ID: shock
fix_modify              shock energy yes
variable                dhug equal f_shock[1]
variable                dray equal f_shock[2]
variable                lgr_vel equal f_shock[3]
variable                lgr_pos equal f_shock[4]
variable                T_qm equal f_shock[5]                                                                   #Temperature with quantum nuclear correction
thermo_style            custom step v_T_qm press etotal vol lx ly lz pzz v_dhug v_dray v_lgr_vel v_lgr_pos
thermo                  500
timestep                ${delta_t}
timestep                0.001
restart                 1000 restart
run                     10000                                                                                   #10 ps
PPPM initialization ...
  using 12-bit tables for long-range coulomb (src/kspace.cpp:332)
  G vector (1/distance) = 0.302953
  grid = 9 8 16
  stencil order = 5
  estimated absolute RMS force accuracy = 0.00105569
  estimated relative force accuracy = 7.33134e-05
  using double precision FFTW3
  3d grid and FFT values/proc = 2640 288
All restart file global fix info was re-assigned
Neighbor list info ...
  update every 1 steps, delay 0 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 12
  ghost atom cutoff = 12
  binsize = 6, bins = 2 2 4
  2 neighbor lists, perpetual/occasional/extra = 2 0 0
  (1) pair buck/coul/long, perpetual
      attributes: half, newton on
      pair build: half/bin/atomonly/newton
      stencil: half/bin/3d/newton
      bin: standard
  (2) pair table, perpetual, skip from (1)
      attributes: half, newton on
      pair build: skip
      stencil: none
      bin: none
Per MPI rank memory allocation (min/avg/max) = 79.71 | 79.71 | 79.71 Mbytes
Step v_T_qm Press TotEng Volume Lx Ly Lz Pzz v_dhug v_dray v_lgr_vel v_lgr_pos 
    1000    281.98328   -6031.2395   -2778.6227    1881.8369    9.9267847     8.596848    22.051297   -14113.621    1.3373278    13060.059  -0.79055793            0 
    1500    266.12746    44405.573   -2777.9815    1739.6543    9.9267847     8.596848    20.385206    92590.239    -12.06041    397.47049    5.1624821   -37.823748 
    2000    255.79411    17620.408   -2777.9685    1785.7619    9.9267847     8.596848    20.925494    48670.364   -16.082827   -4813.6764    3.2320016   -73.974437 
    2500     256.8887    40153.833   -2778.4337    1752.9461    9.9267847     8.596848    20.540959    79665.002    7.7413878   -1368.8927    4.6059671   -112.35254 
    3000    261.55251    5315.4799   -2779.0755    1834.3375    9.9267847     8.596848      21.4947    15896.368    22.588205     3192.882    1.1981949   -148.36068 
    3500    261.57101    57911.809   -2778.1223    1713.3956    9.9267847     8.596848    20.077507     110996.8   -9.4471543   -3240.9018    6.2619064   -186.41261 
    4000    254.88665     13952.95   -2778.4816    1818.2782    9.9267847     8.596848    21.306518    26833.588    2.2818412    647.88057    1.8705799   -222.72504 
    4500    240.08908    73322.997   -2776.7382    1668.6666    9.9267847     8.596848    19.553375    151978.11   -43.917346     189.1572    8.1346613   -260.52885 
    5000    214.49084    1925.2557   -2777.0657    1890.0985    9.9267847     8.596848    22.148106   -5218.7292     -44.5537    28890.787   -1.1364617   -297.26329 
    5500     194.6515    71804.842   -2777.3417    1669.7297    9.9267847     8.596848    19.565832    146911.42   -34.911593   -3985.0635    8.0901523    -334.1879 
    6000    186.23814    10196.007   -2777.1394    1837.3793    9.9267847     8.596848    21.530344    23550.907   -18.381207    13401.096    1.0708382    -371.9208 
    6500    172.53603    5474.3725   -2777.4502    1818.0038    9.9267847     8.596848    21.303303    18389.825    -22.65951   -8026.2088    1.8820667   -407.83084 
    7000    160.91186    107908.64   -2777.6746    1621.7378    9.9267847     8.596848    19.003464    196841.27   -8.6606903    5654.1938    10.099523    -444.9925 
    7500    146.01905    147030.69   -2777.2543    1539.7536    9.9267847     8.596848    18.042777    253089.02   -43.928324   -6926.1018    13.532114   -478.63113 
    8000    207.17758     837859.1   -2796.8957    989.32874    9.9267847     8.596848    11.592918    811765.11    1172.3778    89652.363    36.577833   -503.41923 
    8500    725.15657    853732.89   -2832.3144    974.18299    9.9267847     8.596848    11.415441    773926.64    1749.5702    39098.598     37.21197   -524.17835 
    9000    1554.6089    807867.74   -2843.0063    990.10922    9.9267847     8.596848    11.602064    749697.22    1959.0322     28239.71    36.545155   -544.77354 
    9500    2440.1194    748145.05   -2839.2364    992.38871    9.9267847     8.596848    11.628775    691503.58    1437.0708   -28040.223    36.449715   -565.41198 
   10000    3112.1817    823862.43   -2820.0495    982.35471    9.9267847     8.596848    11.511197    754954.89    1330.6807    26987.244    36.869828   -586.12357 
   10500    3550.0273    868916.79   -2803.7678    983.70386    9.9267847     8.596848    11.527006    867368.45    1727.9058    140533.46    36.813341   -607.00946 
   11000    3839.7527    830581.55   -2795.3804    995.31485    9.9267847     8.596848    11.663063       811740    1150.0462    94652.768    36.327201   -628.02229 
Loop time of 15.1476 on 4 procs for 10000 steps with 144 atoms

Performance: 57.039 ns/day, 0.421 hours/ns, 660.171 timesteps/s
91.3% CPU use with 4 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.7228     | 9.085      | 10.626     |  36.0 | 59.98
Kspace  | 1.6343     | 3.1795     | 4.5467     |  61.0 | 20.99
Neigh   | 0.02063    | 0.027076   | 0.034395   |   3.1 |  0.18
Comm    | 0.54719    | 0.57781    | 0.60468    |   2.8 |  3.81
Output  | 0.10128    | 0.1019     | 0.10373    |   0.3 |  0.67
Modify  | 2.0819     | 2.1159     | 2.1495     |   1.8 | 13.97
Other   |            | 0.06035    |            |       |  0.40

Nlocal:    36 ave 38 max 33 min
Histogram: 1 0 0 0 0 0 1 0 1 1
Nghost:    4267 ave 4304 max 4239 min
Histogram: 1 0 1 0 1 0 0 0 0 1
Neighs:    18859.2 ave 25108 max 12333 min
Histogram: 1 0 0 1 0 0 1 0 0 1

Total # of neighbors = 75437
Ave neighs/atom = 523.868
Neighbor list builds = 95
Dangerous builds = 0
Total wall time: 0:00:17
